GENERAL INFO

Title: 000143129
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -676.311080679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2762 -0.8991 0.0013 2.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5047 -94.1696 -96.3107 -3.5624 -0.0023 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -676.311091715 Eh
Zero-point correction 0.339498 Eh
Thermal correction to Energy 0.357743 Eh
Thermal correction to Enthalpy 0.358687 Eh
Thermal correction to Gibbs Free Energy 0.291349 Eh
Sum of electronic and zero-point Energies -675.971593 Eh
Sum of electronic and thermal Energies -675.953349 Eh
Sum of electronic and thermal Enthalpies -675.952404 Eh
Sum of electronic and thermal Free Energies -676.019742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2292 -1.0114 -0.0001 2.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0053 -93.8991 -96.3108 2.4536 -0.0005 0.0019

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